7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C27H46ClNO2 — CID 5005189

About 7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 5005189) has the molecular formula C27H46ClNO2 and a molecular weight of 452.12 g/mol. Its IUPAC name is 7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
• PubChem CID: 5005189
• Molecular Formula: C27H46ClNO2
• Molecular Weight: 452.12 g/mol
• Exact Mass: 451.32
• IUPAC Name: 7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
• SMILES: CC(C)CCCC(C)C1CCC2C3C(CCC12C)C1(C)CCCCC1CC3(Cl)[N+](=O)[O-]
• InChI: InChI=1S/C27H46ClNO2/c1-18(2)9-8-10-19(3)21-12-13-22-24-23(14-16-26(21,22)5)25(4)15-7-6-11-20(25)17-27(24,28)29(30)31/h18-24H,6-17H2,1-5H3
• InChIKey: WLCMLNQXGZCMEO-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 43.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.12
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?

The IUPAC name of 7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 5005189) is 7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for 7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?

The canonical SMILES for 7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is CC(C)CCCC(C)C1CCC2C3C(CCC12C)C1(C)CCCCC1CC3(Cl)[N+](=O)[O-].

What is the InChIKey of 7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?

The InChIKey is WLCMLNQXGZCMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46ClNO2/c1-18(2)9-8-10-19(3)21-12-13-22-24-23(14-16-26(21,22)5)25(4)15-7-6-11-20(25)17-27(24,28)29(30)31/h18-24H,6-17H2,1-5H3.

What are the key properties of 7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?

7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 452.12 g/mol, XLogP of 8.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-7-nitro-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 5005189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).